methyl formate;3,3,4-trimethylcyclohexan-1-ol

C11H22O3 — CID 177035056

IUPACmethyl formate;3,3,4-trimethylcyclohexan-1-ol
SMILESCC1CCC(O)CC1(C)C.COC=O
InChIInChI=1S/C9H18O.C2H4O2/c1-7-4-5-8(10)6-9(7,2)3;1-4-2-3/h7-8,10H,4-6H2,1-3H3;2H,1H3
InChIKeyOVSKJMMDKXEKNY-UHFFFAOYSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds1

About methyl formate;3,3,4-trimethylcyclohexan-1-ol

methyl formate;3,3,4-trimethylcyclohexan-1-ol (PubChem CID 177035056) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl formate;3,3,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namemethyl formate;3,3,4-trimethylcyclohexan-1-ol
PubChem CID177035056
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl formate;3,3,4-trimethylcyclohexan-1-ol
SMILESCC1CCC(O)CC1(C)C.COC=O
InChIInChI=1S/C9H18O.C2H4O2/c1-7-4-5-8(10)6-9(7,2)3;1-4-2-3/h7-8,10H,4-6H2,1-3H3;2H,1H3
InChIKeyOVSKJMMDKXEKNY-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

bis(3,3,4-trimethylcyclohexyl)methanone
CID 59950968
2-hydroxybenzoic acid;3,3,4-trimethylcyclohexan-1-ol
CID 175178383
4-ethyl-3,3-dimethylcyclohexan-1-ol
CID 58534383
N,3,3,4-tetramethylcyclohexane-1-carboxamide
CID 166762823
[(2R,4S)-4-hydroxy-4-methylpyrrolidin-2-yl] formate
CID 118180473
3,3-dimethyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 58534193
methane;methyl formate
CID 162150401
hydron;methyl formate
CID 173190969
(2S)-1,1,2-trimethylcyclopropane
CID 25022262
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
1,1,2,7-tetramethylcyclooctane
CID 141451493

Frequently Asked Questions

What is the IUPAC name of methyl formate;3,3,4-trimethylcyclohexan-1-ol?
The IUPAC name of methyl formate;3,3,4-trimethylcyclohexan-1-ol (CID 177035056) is methyl formate;3,3,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for methyl formate;3,3,4-trimethylcyclohexan-1-ol?
The canonical SMILES for methyl formate;3,3,4-trimethylcyclohexan-1-ol is CC1CCC(O)CC1(C)C.COC=O.
What is the InChIKey of methyl formate;3,3,4-trimethylcyclohexan-1-ol?
The InChIKey is OVSKJMMDKXEKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C2H4O2/c1-7-4-5-8(10)6-9(7,2)3;1-4-2-3/h7-8,10H,4-6H2,1-3H3;2H,1H3.
What are the key properties of methyl formate;3,3,4-trimethylcyclohexan-1-ol?
methyl formate;3,3,4-trimethylcyclohexan-1-ol has a molecular weight of 202.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;3,3,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 177035056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).